1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one

C17H19ClN2OS — CID 145238342

IUPAC1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one
SMILESC=S(C)N(Cc1ccc(C(=O)CC)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C17H19ClN2OS/c1-4-16(21)14-7-5-13(6-8-14)12-20(22(2)3)17-10-9-15(18)11-19-17/h5-11H,2,4,12H2,1,3H3
InChIKeyPKFYVAXTGQFVSF-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.58
Rot. Bonds6

About 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one

1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one (PubChem CID 145238342) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one
PubChem CID145238342
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one
SMILESC=S(C)N(Cc1ccc(C(=O)CC)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C17H19ClN2OS/c1-4-16(21)14-7-5-13(6-8-14)12-20(22(2)3)17-10-9-15(18)11-19-17/h5-11H,2,4,12H2,1,3H3
InChIKeyPKFYVAXTGQFVSF-UHFFFAOYSA-N
XLogP4.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-methyl-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyridin-2-amine
CID 96998475
N-(5-chloro-2-pyridinyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]morpholine-4-carboxamide
CID 146940002
1-[6-(dipropylamino)-3-pyridinyl]propan-1-one
CID 102546645
N-[(4-bromophenyl)methyl]-5-chloro-N-methylpyridin-2-amine
CID 66231617
2-[(5-chloro-2-pyridinyl)-methylamino]propanoic acid
CID 120964121
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 55110396
1-[4-[3-(4-propanoylphenyl)propyl]phenyl]propan-1-one
CID 134887749
butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate
CID 78968885
1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 87608045
potassium 1-(4-ethylphenyl)propan-1-one
CID 153337070
6-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]pyridine-3-carboxylic acid
CID 70829040
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one (CID 145238342) is 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one is C=S(C)N(Cc1ccc(C(=O)CC)cc1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one?
The InChIKey is PKFYVAXTGQFVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-4-16(21)14-7-5-13(6-8-14)12-20(22(2)3)17-10-9-15(18)11-19-17/h5-11H,2,4,12H2,1,3H3.
What are the key properties of 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one?
1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one has a molecular weight of 334.87 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(5-chloro-2-pyridinyl)-[methyl(methylidene)-λ4-sulfanyl]amino]methyl]phenyl]propan-1-one is sourced from PubChem (CID 145238342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).